5-(4-Methylpiperazin-1-yl)-5-oxopentanoic acid - ≥95% , CAS No.75727-47-8

CAS: 75727-47-8 Cat. No.: M1360579 Peso molecular: 214.27 PubChem CID: 706836

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)C(=O)CCCC(=O)O
• IUPAC Name: 5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid
• InChIKey: ITHJVGXJNVDHIQ-UHFFFAOYSA-N
• INCHI: 1S/C10H18N2O3/c1-11-5-7-12(8-6-11)9(13)3-2-4-10(14)15/h2-8H2,1H3,(H,14,15)
• Isómeros SMILES: CN1CCN(CC1)C(=O)CCCC(=O)O
• PubChem CID: 706836
• Peso molecular: 214.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Heterocyclic fatty acids
• Alternative Parents: N-methylpiperazines Tertiary carboxylic acid amides Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Heterocyclic fatty acid - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 214.260 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 214.132 Da
• Monoisotopic Mass: 214.132 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 235.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1